Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00342943" target="_blank" >RIV/61388963:_____/10:00342943 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study

Original language description

Grand canonical Monte Carlo simulations are used to determine water adsorption on prototypical organic surfaces as a function of relative humidity at 300 K. Three model surfaces formed by well-ordered self-assembled monolayers (SAMs) of alkanethiolate chains on gold are investigated: (i) a smooth hydrophobic surface of methyl?terminated C7-CH3 SAM, (ii) a rough hydrophobic surface of randomly mixed two-component SAM, composed of equal fractions of C5-CH3 and C7-CH3 chains (C5/C7-CH3 SAM), and (iii) a smooth hydrophilic surface of carboxyl?terminated C7-COOH SAM. The all atom CHARMM22 force field is used for the SAM chains together with the SPC/E model for water.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

12

Issue of the periodical within the volume

18

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

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UT code for WoS article

000277153800010

EID of the result in the Scopus database

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